2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

C20H15Cl2N5 — CID 44564576

IUPAC2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESClc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIInChI=1S/C20H15Cl2N5/c21-17-6-5-15(11-18(17)22)27-13-20(25-26-27)16-3-1-2-4-19(16)24-12-14-7-9-23-10-8-14/h1-11,13,24H,12H2
InChIKeyISDSFZBSRDZQFK-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.25
Rot. Bonds5

About 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 44564576) has the molecular formula C20H15Cl2N5 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID44564576
Molecular FormulaC20H15Cl2N5
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESClc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl
InChIInChI=1S/C20H15Cl2N5/c21-17-6-5-15(11-18(17)22)27-13-20(25-26-27)16-3-1-2-4-19(16)24-12-14-7-9-23-10-8-14/h1-11,13,24H,12H2
InChIKeyISDSFZBSRDZQFK-UHFFFAOYSA-N
XLogP5.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (CID 44564576) is 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1Cl.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is ISDSFZBSRDZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5/c21-17-6-5-15(11-18(17)22)27-13-20(25-26-27)16-3-1-2-4-19(16)24-12-14-7-9-23-10-8-14/h1-11,13,24H,12H2.
What are the key properties of 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 396.28 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 44564576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).